5853952
  -OEChem-09042103143D

 34 34  0     1  0  0  0  0  0999 V2000
    2.0715    0.5959    0.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417    2.6936   -0.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194   -0.6990    0.4326 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145   -0.6517   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473   -1.7744   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110    0.7858    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0923    1.4934   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201   -0.1593   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -1.4710    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402   -1.7007    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2450   -0.0789    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7336   -1.5350   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9345    1.2163   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3621    1.2851    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6546   -0.8128    1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6969   -1.3700    0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9978   -0.8486   -1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586   -2.7647    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7444   -1.6679   -1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8224    0.9349    1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1083    1.1411   -0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441   -0.0747   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2358    0.6909    0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023   -2.3176   -0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633   -1.5782    1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048   -1.8009    1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8249   -0.9384   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207   -0.1389    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004   -1.4504   -1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9471    1.2883   -1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3721    2.0791    0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3843    1.2463    1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9603    0.4535   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8357    2.2197   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5853952

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
139
3
61
2
49
116
85
100
39
11
34
5
54
36
93
121
94
16
147
4
115
82
67
40
142
6
17
59
143
135
56
71
44
12
153
18
45
148
52
23
92
14
57
90
10
32
20
133
156
146
103
68
24
99
22
137
124
37
138
81
149
108
19
62
104
42
66
7
79
128
28
38
83
33
30
145
15
65
152
105
107
21
75
91
164
163
13
76
29
159
51
160
141
95
84
80
50
88
97
46
154
74
161
87
126
144
122
158
151
69
31
101
73
8
111
155
114
136
118
47
125
106
27
64
72
127
9
96
119
41
48
112
63
35
129
60
162
78
117
89
43
98
53
102
140
110
77
109
26
25
130
150
86
55
123
113
157
131
58
70
132
120
134

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.29
12 -0.29
2 -0.57
26 0.15
29 0.15
3 0.28
5 0.14
6 0.06
7 0.66
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 14 hydrophobe
1 2 acceptor
5 1 3 4 6 7 rings
5 8 9 11 12 13 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0059530000000001

> <PUBCHEM_MMFF94_ENERGY>
3.3716

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18335425664007109215
10354089 29 18260268529621387819
122479 349 18335421317537499171
12596602 18 13767934498547373333
14123255 52 18410572898873242175
14251732 16 18409171031034366523
14251764 75 18194977450564297969
14252887 29 12973602201480263666
14429380 56 18336252484953258165
15196674 1 18410855498972797519
15342168 16 18409450306280745215
15342816 4 9222960304489896058
15537594 2 10881695597767724873
17810953 82 18409172103874532741
17834072 32 18411701006419492807
17834072 33 18343577452580874175
17834072 8 18201727228119230758
20374829 77 10879996839639532527
20432913 95 8934998192048246391
20621476 66 18336548326221104860
212847 35 18412542102623233594
21354914 76 8790886289548453611
21652331 79 18336263453756211197
22485316 2 9151184146542169415
23272321 79 18411138044219427575
23402655 69 18343580776421324582
23403322 49 9583522014710250723
270888 7 18339078306275803440
4259306 186 9727628389544682075
4325135 7 18272647966347913279
465052 167 10809353213238728705
474 4 18411420592399950699
5104073 3 18187920728848754802
633830 44 18409725192324592670

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
12.54
2.3
0.67
16.03
0.64
0
7.75
-0.6
-1.21
0.1
0.07
-0.05
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
533.704

> <PUBCHEM_SHAPE_VOLUME>
169.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$